ACCESSION: MSBNK-UFZ-UF400302
RECORD_TITLE: Dimethoate; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4003

CH$NAME: Dimethoate
CH$NAME: 2-Dimethoxyphosphinothioylsulfanyl-N-methylacetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₅H₁₂NO₃PS₂
CH$EXACT_MASS: 228.9996
CH$SMILES: CNC(=O)CSP(=S)(OC)OC
CH$IUPAC: InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)
CH$LINK: CAS 60-51-5
CH$LINK: CHEBI 34714
CH$LINK: KEGG C14326
CH$LINK: PUBCHEM CID:3082
CH$LINK: INCHIKEY MCWXGJITAZMZEV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2973
CH$LINK: COMPTOX DTXSID7020479

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.113 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 163.1326
MS$FOCUSED_ION: PRECURSOR_M/Z 230.0069
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1

PK$SPLASH: splash10-00dl-2900000000-9c36234a485bc6baec04
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.9943 CH4O2P+ 1 78.9943 -1.15
  88.0215 C3H6NS+ 1 88.0215 -0.2
  93.0099 C2H6O2P+ 1 93.01 -0.66
  110.9662 CH4O2PS+ 1 110.9664 -1.58
  123.9979 C2H7NOPS+ 1 123.998 -0.98
  124.9819 C2H6O2PS+ 1 124.9821 -1.19
  128.9768 CH6O3PS+ 1 128.977 -1.12
  142.9925 C2H8O3PS+ 1 142.9926 -0.69
  156.9541 C2H6O2PS2+ 1 156.9541 -0.44
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  78.9943 54242.8 362
  88.0215 7642 51
  93.0099 21002.5 140
  110.9662 6342.1 42
  123.9979 8311.1 55
  124.9819 149650.5 999
  128.9768 4879.8 32
  142.9925 73499.2 490
  156.9541 10383.6 69
//